lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide

C33H51LiN4O8 — CID 159632643

IUPAClithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
SMILESC.CC(C)(C)NC(=O)N1Cc2ccccc2CC1C(=O)O.CO.COC(=O)C1Cc2ccccc2CN1C(=O)NC(C)(C)C.[Li+].[OH-]
InChIInChI=1S/C16H22N2O3.C15H20N2O3.CH4O.CH4.Li.H2O/c1-16(2,3)17-15(20)18-10-12-8-6-5-7-11(12)9-13(18)14(19)21-4;1-15(2,3)16-14(20)17-9-11-7-5-4-6-10(11)8-12(17)13(18)19;1-2;;;/h5-8,13H,9-10H2,1-4H3,(H,17,20);4-7,12H,8-9H2,1-3H3,(H,16,20)(H,18,19);2H,1H3;1H4;;1H2/q;;;;+1;/p-1
InChIKeyMPIBDUKMKAACAZ-UHFFFAOYSA-M
MW638.73 g/mol
LogP1.17
Rot. Bonds2

About lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide

lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide (PubChem CID 159632643) has the molecular formula C33H51LiN4O8 and a molecular weight of 638.73 g/mol. Its IUPAC name is lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
PubChem CID159632643
Molecular FormulaC33H51LiN4O8
Molecular Weight638.73 g/mol
Exact Mass638.39
IUPAC Namelithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide
SMILESC.CC(C)(C)NC(=O)N1Cc2ccccc2CC1C(=O)O.CO.COC(=O)C1Cc2ccccc2CN1C(=O)NC(C)(C)C.[Li+].[OH-]
InChIInChI=1S/C16H22N2O3.C15H20N2O3.CH4O.CH4.Li.H2O/c1-16(2,3)17-15(20)18-10-12-8-6-5-7-11(12)9-13(18)14(19)21-4;1-15(2,3)16-14(20)17-9-11-7-5-4-6-10(11)8-12(17)13(18)19;1-2;;;/h5-8,13H,9-10H2,1-4H3,(H,17,20);4-7,12H,8-9H2,1-3H3,(H,16,20)(H,18,19);2H,1H3;1H4;;1H2/q;;;;+1;/p-1
InChIKeyMPIBDUKMKAACAZ-UHFFFAOYSA-M
XLogP1.17
TPSA178.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide with MolForge

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Related Compounds

methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
lithium;methane;methanol;methyl 2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;2-(2-oxo-2-thiophen-2-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydroxide
CID 160590723
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
methyl (3S)-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 7096935
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895751
methyl (3S)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141158539
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839

Frequently Asked Questions

What is the IUPAC name of lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide?
The IUPAC name of lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide (CID 159632643) is lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide?
The canonical SMILES for lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide is C.CC(C)(C)NC(=O)N1Cc2ccccc2CC1C(=O)O.CO.COC(=O)C1Cc2ccccc2CN1C(=O)NC(C)(C)C.[Li+].[OH-].
What is the InChIKey of lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide?
The InChIKey is MPIBDUKMKAACAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N2O3.C15H20N2O3.CH4O.CH4.Li.H2O/c1-16(2,3)17-15(20)18-10-12-8-6-5-7-11(12)9-13(18)14(19)21-4;1-15(2,3)16-14(20)17-9-11-7-5-4-6-10(11)8-12(17)13(18)19;1-2;;;/h5-8,13H,9-10H2,1-4H3,(H,17,20);4-7,12H,8-9H2,1-3H3,(H,16,20)(H,18,19);2H,1H3;1H4;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide?
lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide has a molecular weight of 638.73 g/mol, XLogP of 1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;methane;methanol;methyl 2-(tert-butylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate;hydroxide is sourced from PubChem (CID 159632643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).